ChemSpider 2D Image | Aziridine | C2H5N

Aziridine

  • Molecular FormulaC2H5N
  • Average mass43.068 Da
  • Monoisotopic mass43.042198 Da
  • ChemSpider ID8682

More details:



Featured data source



Validated by Experts, Validated by Users, Non-Validated, Removed by Users

151-56-4 [RN]
Aethylenimin [German]
Aziridin [German] [ACD/IUPAC Name]
Aziridine [ACD/Index Name] [ACD/IUPAC Name] [Wiki]
Aziridine [French] [ACD/Index Name] [ACD/IUPAC Name]
DIMETHYLENIMINE
Ethyleenimine [Dutch]
Ethyleneimine
Etilenimina [Italian]
(R)-aziridine
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

03880_FLUKA [DBID]
181978_ALDRICH [DBID]
408700_ALDRICH [DBID]
408727_ALDRICH [DBID]
482595_ALDRICH [DBID]
AI3-50324 [DBID]
BRN 0102380 [DBID]
C11687 [DBID]
CCRIS 296 [DBID]
CCRIS 8979 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      22 Alfa Aesar [40331] , [40527] , [40528] , [40529]
      23-36-60 Alfa Aesar [40331] , [40527] , [40528] , [40529]
      36 Alfa Aesar [40331] , [40527] , [40528] , [40529]
      Very Toxic/Highly Flammable/Corrosive/Carcinogenic/Mutagenic SynQuest 3H31-1-2W
  • Gas Chromatography
    • Retention Index (Kovats):

      505 (estimated with error: 83) NIST Spectra mainlib_18859, replib_58, replib_283438, replib_18861
      400 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 130 C; CAS no: 151564; Active phase: PMS-100; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63.) NIST Spectra nist ri
      402 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 150 C; CAS no: 151564; Active phase: PMS-100; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63.) NIST Spectra nist ri
      903 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 152 C; CAS no: 151564; Active phase: PEG-2000; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63.) NIST Spectra nist ri
      933 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 179 C; CAS no: 151564; Active phase: PEG-2000; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 57.0±0.0 °C at 760 mmHg
Vapour Pressure: 221.3±0.1 mmHg at 25°C
Enthalpy of Vaporization: 30.0±3.0 kJ/mol
Flash Point: -39.0±16.5 °C
Index of Refraction: 1.424
Molar Refractivity: 12.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.76
ACD/LogD (pH 5.5): -3.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.81
Polar Surface Area: 22 Å2
Polarizability: 5.0±0.5 10-24cm3
Surface Tension: 27.6±3.0 dyne/cm
Molar Volume: 49.3±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  47.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -59.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  231  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -77.9 deg C
    BP  (exp database):  56 deg C
    VP  (exp database):  2.13E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -0.28 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L ( deg C)
        Exper. Ref:  RIDDICK,JA ET AL. (1986)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  RIDDICK,JA ET AL. (1986)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aziridines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.33E-006  atm-m3/mole
   Group Method:   1.51E-006  atm-m3/mole
   Exper Database: 1.21E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.309E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.28  (KowWin est)
  Log Kaw used:  -3.306  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.026
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8809
   Biowin2 (Non-Linear Model)     :   0.9709
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1284  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8289  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6568
   Biowin6 (MITI Non-Linear Model):   0.8132
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7733
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.84E+004 Pa (213 mm Hg)
  Log Koa (Koawin est  ): 3.026
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06E-010 
       Octanol/air (Koa) model:  2.61E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.82E-009 
       Mackay model           :  8.45E-009 
       Octanol/air (Koa) model:  2.08E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.4274 E-12 cm3/molecule-sec
      Half-Life =     1.664 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.970 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.13E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.89
      Log Koc:  1.173 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      32.42  hours   (1.351 days)
    Half-Life from Model Lake :      408.8  hours   (17.03 days)

 Removal In Wastewater Treatment:
    Total removal:               2.51  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.67  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.5             42.1         1000       
   Water     47              360          1000       
   Soil      48.5            720          1000       
   Sediment  0.0863          3.24e+003    0          
     Persistence Time: 330 hr




                    

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